bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate

C44H49NO10S2 — CID 22290262

About bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate (PubChem CID 22290262) has the molecular formula C44H49NO10S2 and a molecular weight of 816.01 g/mol. Its IUPAC name is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate.

Molecular Properties

• Compound Name: bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate
• PubChem CID: 22290262
• Molecular Formula: C44H49NO10S2
• Molecular Weight: 816.01 g/mol
• Exact Mass: 815.28
• IUPAC Name: bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3ccccn3)cc2)cc1.Cc1ccc(C)c(S(=O)(=O)[O-])c1
• InChI: InChI=1S/C36H40NO7S.C8H10O3S/c1-35(2,3)43-33(38)24-41-28-12-18-31(19-13-28)45(30-16-10-27(11-17-30)40-23-26-9-7-8-22-37-26)32-20-14-29(15-21-32)42-25-34(39)44-36(4,5)6;1-6-3-4-7(2)8(5-6)12(9,10)11/h7-22H,23-25H2,1-6H3;3-5H,1-2H3,(H,9,10,11)/q+1;/p-1
• InChIKey: CIOCXRGIFQZWMU-UHFFFAOYSA-M
• XLogP: 8.40
• TPSA: 150.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.01
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate?

The IUPAC name of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate (CID 22290262) is bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate.

What is the SMILES notation for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate?

The canonical SMILES for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3ccccn3)cc2)cc1.Cc1ccc(C)c(S(=O)(=O)[O-])c1.

What is the InChIKey of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate?

The InChIKey is CIOCXRGIFQZWMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H40NO7S.C8H10O3S/c1-35(2,3)43-33(38)24-41-28-12-18-31(19-13-28)45(30-16-10-27(11-17-30)40-23-26-9-7-8-22-37-26)32-20-14-29(15-21-32)42-25-34(39)44-36(4,5)6;1-6-3-4-7(2)8(5-6)12(9,10)11/h7-22H,23-25H2,1-6H3;3-5H,1-2H3,(H,9,10,11)/q+1;/p-1.

What are the key properties of bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate?

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate has a molecular weight of 816.01 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium;2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 22290262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).